5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoic acid

C22H22Cl2FNO3S — CID 118120762

IUPAC5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(CN2CCC(S(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C22H22Cl2FNO3S/c23-15-8-16(24)10-18(9-15)30(29)17-3-5-26(6-4-17)12-14-7-21(25)20(22(27)28)11-19(14)13-1-2-13/h7-11,13,17H,1-6,12H2,(H,27,28)
InChIKeyPYBHLESXQLSHPP-UHFFFAOYSA-N
MW470.39 g/mol
LogP5.48
Rot. Bonds6

About 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoic acid

5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoic acid (PubChem CID 118120762) has the molecular formula C22H22Cl2FNO3S and a molecular weight of 470.39 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoic acid
PubChem CID118120762
Molecular FormulaC22H22Cl2FNO3S
Molecular Weight470.39 g/mol
Exact Mass469.07
IUPAC Name5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(CN2CCC(S(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C22H22Cl2FNO3S/c23-15-8-16(24)10-18(9-15)30(29)17-3-5-26(6-4-17)12-14-7-21(25)20(22(27)28)11-19(14)13-1-2-13/h7-11,13,17H,1-6,12H2,(H,27,28)
InChIKeyPYBHLESXQLSHPP-UHFFFAOYSA-N
XLogP5.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.39
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzamide
CID 118120742
5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 118110714
5-Cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 118110986
5-cyclopropyl-4-(((1S,4S)-5-((3,5-dichlorophenyl)sulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl)-2-fluorobenzoic acid
CID 118120598
Tert-butyl 5-cyclopropyl-4-((4-((3,5-dichlorophenyl)thio)piperidin-1-yl)methyl)-2-fluorobenzoate
CID 118120691
5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzoic acid
CID 118120713
Tert-butyl 5-cyclopropyl-4-((4-((3,5-dichlorophenyl)sulfinyl)piperidin-1-yl)methyl)-2-fluorobenzoate
CID 118120721
5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzoic acid
CID 118120729
Tert-butyl 5-cyclopropyl-4-((4-((3,5-dichlorophenyl)sulfonyl)piperidin-1-yl)methyl)-2-fluorobenzoate
CID 118120817
5-cyclopropyl-4-[[(3R)-1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid
CID 118353809
5-Cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid
CID 118353810
Tert-butyl 3-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzoate
CID 140288978

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoic acid (CID 118120762) is 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoic acid is O=C(O)c1cc(C2CC2)c(CN2CCC(S(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is PYBHLESXQLSHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FNO3S/c23-15-8-16(24)10-18(9-15)30(29)17-3-5-26(6-4-17)12-14-7-21(25)20(22(27)28)11-19(14)13-1-2-13/h7-11,13,17H,1-6,12H2,(H,27,28).
What are the key properties of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoic acid?
5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 470.39 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 118120762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).